5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide

C33H38N11O4S3+ — CID 123159332

IUPAC5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)N3CC4CC3CN4S(C)(=O)=O)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(c4ccncc4)C3)sc21
InChIInChI=1S/C33H37N11O4S3/c1-16-17(2)40-43(33-24(16)26(34)28(50-33)30(45)37-19-7-10-41(12-19)20-5-8-36-9-6-20)15-23-18(3)38-39-31-25(23)27(35)29(49-31)32(46)42-13-22-11-21(42)14-44(22)51(4,47)48/h5-6,8-9,19,21-22H,7,10-15H2,1-4H3,(H4-,34,35,37,45,46)/p+1
InChIKeyHBNNCKIEUSSHDA-UHFFFAOYSA-O
MW748.94 g/mol
LogP1.99
Rot. Bonds7

About 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123159332) has the molecular formula C33H38N11O4S3+ and a molecular weight of 748.94 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
PubChem CID123159332
Molecular FormulaC33H38N11O4S3+
Molecular Weight748.94 g/mol
Exact Mass748.23
IUPAC Name5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)N3CC4CC3CN4S(C)(=O)=O)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(c4ccncc4)C3)sc21
InChIInChI=1S/C33H37N11O4S3/c1-16-17(2)40-43(33-24(16)26(34)28(50-33)30(45)37-19-7-10-41(12-19)20-5-8-36-9-6-20)15-23-18(3)38-39-31-25(23)27(35)29(49-31)32(46)42-13-22-11-21(42)14-44(22)51(4,47)48/h5-6,8-9,19,21-22H,7,10-15H2,1-4H3,(H4-,34,35,37,45,46)/p+1
InChIKeyHBNNCKIEUSSHDA-UHFFFAOYSA-O
XLogP1.99
TPSA197.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide with MolForge

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Related Compounds

US20240109917, Example 143
CID 164548326
N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 46353208
5-amino-3,4-dimethyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777077
5-amino-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 89777353
5-amino-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 89777392
N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 89777459
N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]pyridine-2-carboxamide
CID 89777499
N-[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-sulfonamide
CID 122691534
Tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 123337572
5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide
CID 123375480
5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
CID 123561689
5-amino-1-[[5-amino-3-methyl-6-[(2-methyl-4-pyridinyl)carbamoyl]thieno[2,3-c]pyridazin-4-yl]methyl]-N-cyclopentyl-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide
CID 124032644

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The IUPAC name of 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123159332) is 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide.
What is the SMILES notation for 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The canonical SMILES for 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)N3CC4CC3CN4S(C)(=O)=O)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(c4ccncc4)C3)sc21.
What is the InChIKey of 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The InChIKey is HBNNCKIEUSSHDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37N11O4S3/c1-16-17(2)40-43(33-24(16)26(34)28(50-33)30(45)37-19-7-10-41(12-19)20-5-8-36-9-6-20)15-23-18(3)38-39-31-25(23)27(35)29(49-31)32(46)42-13-22-11-21(42)14-44(22)51(4,47)48/h5-6,8-9,19,21-22H,7,10-15H2,1-4H3,(H4-,34,35,37,45,46)/p+1.
What are the key properties of 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 748.94 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[5-amino-3-methyl-6-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-4-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123159332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).